(3R,4R)-1-(5-bromo-3-fluoropyridine-2-carbonyl)-4-methylpiperidine-3-carboxylic acid

C13H14BrFN2O3 — CID 166286362

IUPAC(3R,4R)-1-(5-bromo-3-fluoropyridine-2-carbonyl)-4-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1CCN(C(=O)c2ncc(Br)cc2F)C[C@@H]1C(=O)O
InChIInChI=1S/C13H14BrFN2O3/c1-7-2-3-17(6-9(7)13(19)20)12(18)11-10(15)4-8(14)5-16-11/h4-5,7,9H,2-3,6H2,1H3,(H,19,20)/t7-,9+/m1/s1
InChIKeyWUPOKGZYBLRGON-APPZFPTMSA-N
MW345.17 g/mol
LogP2.17
Rot. Bonds2

About (3R,4R)-1-(5-bromo-3-fluoropyridine-2-carbonyl)-4-methylpiperidine-3-carboxylic acid

(3R,4R)-1-(5-bromo-3-fluoropyridine-2-carbonyl)-4-methylpiperidine-3-carboxylic acid (PubChem CID 166286362) has the molecular formula C13H14BrFN2O3 and a molecular weight of 345.17 g/mol. Its IUPAC name is (3R,4R)-1-(5-bromo-3-fluoropyridine-2-carbonyl)-4-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(5-bromo-3-fluoropyridine-2-carbonyl)-4-methylpiperidine-3-carboxylic acid
PubChem CID166286362
Molecular FormulaC13H14BrFN2O3
Molecular Weight345.17 g/mol
Exact Mass344.02
IUPAC Name(3R,4R)-1-(5-bromo-3-fluoropyridine-2-carbonyl)-4-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1CCN(C(=O)c2ncc(Br)cc2F)C[C@@H]1C(=O)O
InChIInChI=1S/C13H14BrFN2O3/c1-7-2-3-17(6-9(7)13(19)20)12(18)11-10(15)4-8(14)5-16-11/h4-5,7,9H,2-3,6H2,1H3,(H,19,20)/t7-,9+/m1/s1
InChIKeyWUPOKGZYBLRGON-APPZFPTMSA-N
XLogP2.17
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085436
5-bromo-N-cyclopropyl-3-fluoropyridine-2-carboxamide
CID 146026980
1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid
CID 128922387
5-bromo-3-fluoro-2-(3-methylpyrrolidin-1-yl)pyridine
CID 104919102
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721201
(4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone
CID 79879444
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918294
(3,5-difluoro-2-pyridinyl)-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)methanone
CID 91783251
(5-bromo-2-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678705
(4-bromo-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918089
[5-bromo-2-(ethylamino)-3-pyridinyl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114681677

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(5-bromo-3-fluoropyridine-2-carbonyl)-4-methylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(5-bromo-3-fluoropyridine-2-carbonyl)-4-methylpiperidine-3-carboxylic acid (CID 166286362) is (3R,4R)-1-(5-bromo-3-fluoropyridine-2-carbonyl)-4-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(5-bromo-3-fluoropyridine-2-carbonyl)-4-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(5-bromo-3-fluoropyridine-2-carbonyl)-4-methylpiperidine-3-carboxylic acid is C[C@@H]1CCN(C(=O)c2ncc(Br)cc2F)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4R)-1-(5-bromo-3-fluoropyridine-2-carbonyl)-4-methylpiperidine-3-carboxylic acid?
The InChIKey is WUPOKGZYBLRGON-APPZFPTMSA-N. The full InChI is InChI=1S/C13H14BrFN2O3/c1-7-2-3-17(6-9(7)13(19)20)12(18)11-10(15)4-8(14)5-16-11/h4-5,7,9H,2-3,6H2,1H3,(H,19,20)/t7-,9+/m1/s1.
What are the key properties of (3R,4R)-1-(5-bromo-3-fluoropyridine-2-carbonyl)-4-methylpiperidine-3-carboxylic acid?
(3R,4R)-1-(5-bromo-3-fluoropyridine-2-carbonyl)-4-methylpiperidine-3-carboxylic acid has a molecular weight of 345.17 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(5-bromo-3-fluoropyridine-2-carbonyl)-4-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 166286362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).